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	hartrees
Energy at 0K	-228.707316
Energy at 298.15K	-228.710239
HF Energy	-228.707316
Nuclear repulsion energy	141.851245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3369	44.17
2	A'	3160	3049	7.35
3	A'	3055	2947	0.61
4	A'	2221	2143	52.57
5	A'	1705	1645	94.08
6	A'	1513	1460	20.71
7	A'	1435	1385	34.39
8	A'	1196	1154	137.87
9	A'	990	955	51.63
10	A'	754	727	44.14
11	A'	730	704	10.71
12	A'	621	599	17.95
13	A'	435	420	2.17
14	A'	183	177	3.98
15	A"	3110	3001	4.28
16	A"	1536	1482	12.79
17	A"	1086	1048	8.03
18	A"	816	787	30.53
19	A"	651	628	7.46
20	A"	274	265	4.06
21	A"	110	106	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.723	0.000
C2	0.000	0.494	0.000
O3	-0.834	1.407	0.000
C4	-0.381	-0.910	0.000
C5	-0.762	-2.055	0.000
H6	1.710	1.795	0.000
H7	1.947	0.254	0.885
H8	1.947	0.254	-0.885
H9	-1.079	-3.069	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5181	2.4332	2.4911	3.5830	1.0919	1.0966	1.0966	4.5865
C2	1.5181		1.2364	1.4545	2.6610	2.1480	2.1525	2.1525	3.7233
O3	2.4332	1.2364		2.3603	3.4629	2.5733	3.1383	3.1383	4.4827
C4	2.4911	1.4545	2.3603		1.2075	3.4179	2.7493	2.7493	2.2697
C5	3.5830	2.6610	3.4629	1.2075		4.5749	3.6685	3.6685	1.0624
H6	1.0919	2.1480	2.5733	3.4179	4.5749		1.7923	1.7923	5.6066
H7	1.0966	2.1525	3.1383	2.7493	3.6685	1.7923		1.7706	4.5814
H8	1.0966	2.1525	3.1383	2.7493	3.6685	1.7923	1.7706		4.5814
H9	4.5865	3.7233	4.4827	2.2697	1.0624	5.6066	4.5814	4.5814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.772	C1	C2	C4	113.839
C2	C1	H6	109.688	C2	C1	H7	109.766
C2	C1	H8	109.766	C2	C4	C5	176.784
O3	C2	C4	122.389	C4	C5	H9	178.982
H6	C1	H7	109.964	H6	C1	H8	109.964
H7	C1	H8	107.667

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.621
2	C	0.300
3	O	-0.393
4	C	0.111
5	C	-0.339
6	H	0.227
7	H	0.226
8	H	0.226
9	H	0.264

	x	y	z	Total
	1.785	-2.188	0.000	2.823
CHELPG
AIM
ESP

	x	y	z
x	4.802	1.004	0.000
y	1.004	8.284	0.000
z	0.000	0.000	2.853

<r²>	117.658
(<r²>)^1/2	10.847

All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)